1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine

C17H27NO — CID 803135

IUPAC1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine
SMILESCc1cc(C(C)(C)C)ccc1OCCN1CCCC1
InChIInChI=1S/C17H27NO/c1-14-13-15(17(2,3)4)7-8-16(14)19-12-11-18-9-5-6-10-18/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyUXGQGAYTSOWVHY-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.77
Rot. Bonds4

About 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine

1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine (PubChem CID 803135) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine
PubChem CID803135
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine
SMILESCc1cc(C(C)(C)C)ccc1OCCN1CCCC1
InChIInChI=1S/C17H27NO/c1-14-13-15(17(2,3)4)7-8-16(14)19-12-11-18-9-5-6-10-18/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyUXGQGAYTSOWVHY-UHFFFAOYSA-N
XLogP3.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine (CID 803135) is 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine is Cc1cc(C(C)(C)C)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine?
The InChIKey is UXGQGAYTSOWVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-14-13-15(17(2,3)4)7-8-16(14)19-12-11-18-9-5-6-10-18/h7-8,13H,5-6,9-12H2,1-4H3.
What are the key properties of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine?
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine has a molecular weight of 261.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 803135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).